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EC number: 204-279-1
CAS number: 118-82-1
Note: The log n-octanol/water partition coefficient value of the
testing substance was also determined by calculation from chemical
structure. The model used was the fragment addition method of . Then,
the program MEDCHEM (current software revision 3.32) installed on the
VAX computer was used for this purpose.
Hansch, C and Leo, A (1979) Substituent constants for correlation
analysis in chemistry and biology , J. Wiley and Sons, New York, 352 pp.
The result was log Pow = 10.9
Approximate solubility in
n-octanol: 16.7 g/L
Approximate solubility in water:
<5.00 x 10-3g/L
Approximate Pow: >3.33
The retention times of thiourea
and the retention times, capacity factors (k) and log10Powvalues
for the reference standards are shown in the following tables:
Retention Time (mins)
Mean Retention Time (mins)
Capacity Factor (k)
The retention times, capacity
factors and log10Powvalues determined for the
sample are shown in the following table:
Mean log10Pow: >6.50
Partition coefficient: >3.16
A calculated value of partition
coefficient gave a log10Powresult of 8.99.
Partition coefficient of greater
the 3.16 x 106and log10Pow> 6.5, using
* Method A8 of Commission
* Method 117 of the OECD
Guidelines for Testing of Chemicals, 13 April 2004.
* Method 830.7570 of the OPPTS
* ASTM E1147-92.
The log Pow value was also calculated from chemical structure using the
fragment-addition method of Hansch and Leo (1979). The calculated value
The log n-octanol/water partition coefficient value of the test
substance was determined by both reverse phase HPLC and by calculation
from chemical structure. The value obtained by HPLC was 7.4 and by
Experimental results: OECD 117, GLP. The log n-octanol/water partition coefficient value of the test substance was determined by both reverse phase HPLC and by calculation from chemical structure. The value obtained by HPLC was > 6.5 and by calculation 8.99
Key study: Experimental results: OECD 117, GLP. The log n-octanol/water
partition coefficient value of the test substance was determined by both
reverse phase HPLC and by calculation from chemical structure. The value
obtained by HPLC was > 6.5 and by calculation 8.99. Extrapolation of the
HPLC-curve indicates that it is likely that the calculated value is
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